2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide

C31H32Cl2FN3O5S — CID 59763415

IUPAC2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
SMILESCN1C(=O)OC2(CCN(CCC(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
InChIInChI=1S/C31H32Cl2FN3O5S/c1-36-28-10-6-22(34)18-25(28)31(42-30(36)39)12-15-37(16-13-31)14-11-24(21-5-9-26(32)27(33)17-21)29(38)35-19-20-3-7-23(8-4-20)43(2,40)41/h3-10,17-18,24H,11-16,19H2,1-2H3,(H,35,38)
InChIKeyHAFITURLZMUPKP-UHFFFAOYSA-N
MW648.58 g/mol
LogP5.90
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide

2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide (PubChem CID 59763415) has the molecular formula C31H32Cl2FN3O5S and a molecular weight of 648.58 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
PubChem CID59763415
Molecular FormulaC31H32Cl2FN3O5S
Molecular Weight648.58 g/mol
Exact Mass647.14
IUPAC Name2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide
SMILESCN1C(=O)OC2(CCN(CCC(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
InChIInChI=1S/C31H32Cl2FN3O5S/c1-36-28-10-6-22(34)18-25(28)31(42-30(36)39)12-15-37(16-13-31)14-11-24(21-5-9-26(32)27(33)17-21)29(38)35-19-20-3-7-23(8-4-20)43(2,40)41/h3-10,17-18,24H,11-16,19H2,1-2H3,(H,35,38)
InChIKeyHAFITURLZMUPKP-UHFFFAOYSA-N
XLogP5.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide (CID 59763415) is 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide is CN1C(=O)OC2(CCN(CCC(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide?
The InChIKey is HAFITURLZMUPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O5S/c1-36-28-10-6-22(34)18-25(28)31(42-30(36)39)12-15-37(16-13-31)14-11-24(21-5-9-26(32)27(33)17-21)29(38)35-19-20-3-7-23(8-4-20)43(2,40)41/h3-10,17-18,24H,11-16,19H2,1-2H3,(H,35,38).
What are the key properties of 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide?
2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide has a molecular weight of 648.58 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[(4-methylsulfonylphenyl)methyl]butanamide is sourced from PubChem (CID 59763415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).